Carbon and BN nanocones as nano carriers for 5-Fluorouracil, a DFT study

5-Fluorouracil (5-FU) is an anticancer drug. In this work, we have investigated the electronic properties and topological analysis of interaction between 5-FU and carbon nanocone and BN nanocone. The structural stability of isomer complexes of 5-FU with carbon nanocone and BN nanocone have been investigated for two position of interactions. We have found that the most stable complexes are formed of O8 of 5-FU (oxygen that is placed between two nitrogen) connection to nanocones. The factors of Eint and %DEgap, electron mobility, electron density (ρ) and Laplacian of electron density (s2ρb) show a more favorable interaction between the 5-FU drug and BN nanocone due to connection of O8 from 5-FU and Boron atom of BN nanocone. BN nanocone is more sensitive for complex formation with 5-FU drug. It can be concluded that BN nanocone as pharmaceutical nano carrier is an efficient drug carrier. All calculations were performed at M06/6-31+G* level of DFT method embedded in the Gaussian 03 program.